N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

C35H32N8O2S — CID 67005710

IUPACN-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESCN1CCN(C(=O)c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C35H32N8O2S/c1-41-15-17-42(18-16-41)33(45)26-10-6-12-28(23-26)38-34-36-14-13-29(39-34)32-31(40-35-43(32)19-20-46-35)25-9-5-11-27(22-25)37-30(44)21-24-7-3-2-4-8-24/h2-14,19-20,22-23H,15-18,21H2,1H3,(H,37,44)(H,36,38,39)
InChIKeyPQAICKVPNKAFPM-UHFFFAOYSA-N
MW628.76 g/mol
LogP5.83
Rot. Bonds8

About N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 67005710) has the molecular formula C35H32N8O2S and a molecular weight of 628.76 g/mol. Its IUPAC name is N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
PubChem CID67005710
Molecular FormulaC35H32N8O2S
Molecular Weight628.76 g/mol
Exact Mass628.24
IUPAC NameN-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESCN1CCN(C(=O)c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C35H32N8O2S/c1-41-15-17-42(18-16-41)33(45)26-10-6-12-28(23-26)38-34-36-14-13-29(39-34)32-31(40-35-43(32)19-20-46-35)25-9-5-11-27(22-25)37-30(44)21-24-7-3-2-4-8-24/h2-14,19-20,22-23H,15-18,21H2,1H3,(H,37,44)(H,36,38,39)
InChIKeyPQAICKVPNKAFPM-UHFFFAOYSA-N
XLogP5.83
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 67005710) is N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is CN1CCN(C(=O)c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)c2)CC1.
What is the InChIKey of N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The InChIKey is PQAICKVPNKAFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N8O2S/c1-41-15-17-42(18-16-41)33(45)26-10-6-12-28(23-26)38-34-36-14-13-29(39-34)32-31(40-35-43(32)19-20-46-35)25-9-5-11-27(22-25)37-30(44)21-24-7-3-2-4-8-24/h2-14,19-20,22-23H,15-18,21H2,1H3,(H,37,44)(H,36,38,39).
What are the key properties of N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 628.76 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 67005710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).